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NCID-ZINC02515936

 MMsINC code: MMs02380226
Type: Ionized
Formula: C7H4N5O3-
SMILES:   O=C1NC(=Nc2nc(cnc12)C(=O)[O-])N
InChI:   InChI=1/C7H5N5O3/c8-7-11-4-3(5(13)12-7)9-1-2(10-4)6(14)15/h1H,(H,14,15)(H3,8,10,11,12,13)/p-1

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Potential Energy
Epot(MMFF94)=31.8453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.141 g/mol  logS: -0.46933  SlogP: -2.4703  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.73803e-08  Sterimol/B1: 2.09703  Sterimol/B2: 2.09735  Sterimol/B3: 3.5744
  Sterimol/B4: 5.14784  Sterimol/L: 12.1874 
 
 Surface and Volume Properties
  Accessible surface: 349.821  Positive charged surface: 194.117  Negative charged surface: 155.704  Volume: 156.875
  Hydrophobic surface: 44.969  Hydrophilic surface: 304.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02380225
NCID-ZINC02515936